(3S,3'S,4'R,4'aS,5'aR)-4'-ethenyl-6-hydroxy-3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1H-indole-3,6'-4,4a,5,5a,7,8-hexahydro-3H-pyrano[3,4-f]indolizine]-2,10'-dione

PubChem CID: 155516710

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL4443745
Topological Polar Surface Area	178.0
Hydrogen Bond Donor Count	6.0
Heavy Atom Count	38.0
Isotope Atom Count	0.0
Molecular Complexity	1020.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	10.0
Iupac Name	(3S,3'S,4'R,4'aS,5'aR)-4'-ethenyl-6-hydroxy-3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1H-indole-3,6'-4,4a,5,5a,7,8-hexahydro-3H-pyrano[3,4-f]indolizine]-2,10'-dione
Prediction Hob	0.0
Xlogp	-1.1
Molecular Formula	C26H30N2O10
Prediction Swissadme	0.0
Inchi Key	UFSFYPPOKSSSGO-NXTSHNLASA-N
Fcsp3	0.5384615384615384
Logs	-2.88
Rotatable Bond Count	4.0
Logd	0.378
Compound Name	(3S,3'S,4'R,4'aS,5'aR)-4'-ethenyl-6-hydroxy-3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1H-indole-3,6'-4,4a,5,5a,7,8-hexahydro-3H-pyrano[3,4-f]indolizine]-2,10'-dione
Prediction Hob Swissadme	0.0
Exact Mass	530.19
Formal Charge	0.0
Monoisotopic Mass	530.19
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	530.5
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	0.0
Esol	-2.51592810526316
Inchi	InChI=1S/C26H30N2O10/c1-2-12-13-8-18-26(15-4-3-11(30)7-16(15)27-25(26)35)5-6-28(18)22(34)14(13)10-36-23(12)38-24-21(33)20(32)19(31)17(9-29)37-24/h2-4,7,10,12-13,17-21,23-24,29-33H,1,5-6,8-9H2,(H,27,35)/t12-,13+,17-,18-,19-,20+,21-,23+,24+,26+/m1/s1
Smiles	C=C[C@@H]1[C@@H]2C[C@@H]3[C@]4(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(C=C(C=C6)O)NC4=O
Nring	6.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients

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